3-diphenylphosphoryloxythiolane 1,1-dioxide

C16H17O4PS — CID 652222

IUPAC3-diphenylphosphoryloxythiolane 1,1-dioxide
SMILESO=P(OC1CCS(=O)(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O4PS/c17-21(15-7-3-1-4-8-15,16-9-5-2-6-10-16)20-14-11-12-22(18,19)13-14/h1-10,14H,11-13H2
InChIKeyBIQYQXHKPUDWSL-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.12
Rot. Bonds4

About 3-diphenylphosphoryloxythiolane 1,1-dioxide

3-diphenylphosphoryloxythiolane 1,1-dioxide (PubChem CID 652222) has the molecular formula C16H17O4PS and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-diphenylphosphoryloxythiolane 1,1-dioxide.

Molecular Properties

Compound Name3-diphenylphosphoryloxythiolane 1,1-dioxide
PubChem CID652222
Molecular FormulaC16H17O4PS
Molecular Weight336.35 g/mol
Exact Mass336.06
IUPAC Name3-diphenylphosphoryloxythiolane 1,1-dioxide
SMILESO=P(OC1CCS(=O)(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H17O4PS/c17-21(15-7-3-1-4-8-15,16-9-5-2-6-10-16)20-14-11-12-22(18,19)13-14/h1-10,14H,11-13H2
InChIKeyBIQYQXHKPUDWSL-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryloxythiolane 1,1-dioxide?
The IUPAC name of 3-diphenylphosphoryloxythiolane 1,1-dioxide (CID 652222) is 3-diphenylphosphoryloxythiolane 1,1-dioxide.
What is the SMILES notation for 3-diphenylphosphoryloxythiolane 1,1-dioxide?
The canonical SMILES for 3-diphenylphosphoryloxythiolane 1,1-dioxide is O=P(OC1CCS(=O)(=O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-diphenylphosphoryloxythiolane 1,1-dioxide?
The InChIKey is BIQYQXHKPUDWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O4PS/c17-21(15-7-3-1-4-8-15,16-9-5-2-6-10-16)20-14-11-12-22(18,19)13-14/h1-10,14H,11-13H2.
What are the key properties of 3-diphenylphosphoryloxythiolane 1,1-dioxide?
3-diphenylphosphoryloxythiolane 1,1-dioxide has a molecular weight of 336.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryloxythiolane 1,1-dioxide is sourced from PubChem (CID 652222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).